ihmwg / python-modelcif

Python package for handling ModelCIF mmCIF and BinaryCIF files
MIT License
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Fix support for software parameters in software groups #33

Closed benmwebb closed 1 year ago

benmwebb commented 1 year ago

The library currently assumes that any SoftwareParameter object can only be associated with a SoftwareGroup, i.e. SoftwareGroup contains a list of Software objects and another independent list of SoftwareParameter. However, the dictionary is actually designed to associate any number of SoftwareParameter objects with a particular piece of software when used in the group. Modify SoftwareGroup to instead store pairs of (Software, list(SoftwareParameter)).